Open SourceMolecular Dynamics

Site Tools

exercises:2014_ethz_mmm:md_slab

Differences

This shows you the differences between two versions of the page.

 exercises:2014_ethz_mmm:md_slab [2014/03/14 09:46]dpasserone exercises:2014_ethz_mmm:md_slab [2014/10/15 13:29] (current)oschuett Both sides previous revision Previous revision 2014/10/15 13:29 oschuett 2014/10/15 12:40 oschuett exercise:md_slab renamed to exercise:2014_ethz_mmm:md_slab2014/06/10 00:37 dpasserone 2014/04/21 15:36 ibethune 2014/03/14 09:46 dpasserone 2014/03/14 09:45 dpasserone 2014/03/13 16:17 dpasserone 2014/03/13 16:15 dpasserone 2014/03/13 16:10 dpasserone created Next revision Previous revision 2014/10/15 13:29 oschuett 2014/10/15 12:40 oschuett exercise:md_slab renamed to exercise:2014_ethz_mmm:md_slab2014/06/10 00:37 dpasserone 2014/04/21 15:36 ibethune 2014/03/14 09:46 dpasserone 2014/03/14 09:45 dpasserone 2014/03/13 16:17 dpasserone 2014/03/13 16:15 dpasserone 2014/03/13 16:10 dpasserone created Line 4: Line 4: This exercise deals with heating a gold slab, namely the (100) reconstructed that you already simulated last time. The goal is to plot a density profile in the direction orthogonal to the slab, and to compute (using vmd) the radial distribution function g(r) at various temperatures. This exercise deals with heating a gold slab, namely the (100) reconstructed that you already simulated last time. The goal is to plot a density profile in the direction orthogonal to the slab, and to compute (using vmd) the radial distribution function g(r) at various temperatures. - As usual, create a new directory and copy the files from: + As usual, create a new directory and download ​the files from the wiki: {{exercise_4.2.tar.gz|exercise_4.2.tar.gz}} - + - **/​cluster/​home03/​matl/​danielep/​LECTURE4/​EXERCISE_4.2/** + First, we simulate the system at 700 K. Using the file 700.inp, we run a NVT simulation using a thermostat. First, we simulate the system at 700 K. Using the file 700.inp, we run a NVT simulation using a thermostat. Line 42: Line 40: - Using the "​radial distribution function"​ plugin from the extension menu, draw the g(r) of the system. Discuss it for 700, 1100, and 1300 K. - Using the "​radial distribution function"​ plugin from the extension menu, draw the g(r) of the system. Discuss it for 700, 1100, and 1300 K. ​ -